def createDataFrameForCube(pos, elemtype):
dataframe = df.DataFrame()
ct = dataframe.addCategoricalColumn("type")
cx = dataframe.addFloatColumn("x")
cy = dataframe.addFloatColumn("y")
cz = dataframe.addFloatColumn("z")
r = dataframe.addFloatColumn("r")
for et, p in zip(elemtype, pos):
ct.add(et)
cx.add(p[0])
cy.add(p[1])
cz.add(p[2])
r.add(atomdata.radius(et))
dataframe.updateIndex()
return dataframe
def createDataFrameForCube(pos, elements):
dataframe = df.DataFrame()
ct = dataframe.addCategoricalColumn("type")
cx = dataframe.addFloatColumn("x", 0, ivw.data.Unit("Angstrom"))
cy = dataframe.addFloatColumn("y", 0, ivw.data.Unit("Angstrom"))
cz = dataframe.addFloatColumn("z", 0, ivw.data.Unit("Angstrom"))
r = dataframe.addFloatColumn("r", 0, ivw.data.Unit("Angstrom"))
for elem, p in zip(elements, pos):
ct.add(ivwmolvis.atomicelement.symbol(elem))
cx.add(p[0])
cy.add(p[1])
cz.add(p[2])
r.add(ivwmolvis.atomicelement.vdwRadius(elem))
dataframe.updateIndex()
return dataframe
def createDataFrame(pos, elemtype, modelMat):
dataframe = df.DataFrame()
ct = dataframe.addCategoricalColumn("type")
cx = dataframe.addFloatColumn("x")
cy = dataframe.addFloatColumn("y")
cz = dataframe.addFloatColumn("z")
for et, p in zip(elemtype, pos):
mp = modelMat * ivw.glm.vec4(p[0], p[1], p[2], 1.0)
ct.add(et)
cx.add(mp[0])
cy.add(mp[1])
cz.add(mp[2])
dataframe.updateIndex()
return dataframe